Dear Paolo and Hande
At first I appreciate you for your help. You were right the system was relaxed
with a small broadening.
I thought that this system is semiconductor like many other hydrogenated
nanotubes , but it was metallic with a high density of bands near Fermi
surface. Another problem is that I?m not sure that I could use BFGS in relaxing
this system because achieving the lowest energy is more important than
remaining the symmetries of the system. Should I use damp method or MD? Would
you please introduce me papers containing these relaxation methods about when
and how these methods are used?
?
Thanks
?
M.aghtar Msc student, physics department of Kashan university.
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